N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide

C15H14N4OS — CID 122590438

IUPACN-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C15H14N4OS/c16-10-19-7-6-12(8-19)17-14(20)15-18-13(9-21-15)11-4-2-1-3-5-11/h1-5,9,12H,6-8H2,(H,17,20)
InChIKeyIKWTYCKYUFAZEW-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.10
Rot. Bonds3

About N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide

N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 122590438) has the molecular formula C15H14N4OS and a molecular weight of 298.37 g/mol. Its IUPAC name is N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide
PubChem CID122590438
Molecular FormulaC15H14N4OS
Molecular Weight298.37 g/mol
Exact Mass298.09
IUPAC NameN-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide
SMILESN#CN1CCC(NC(=O)c2nc(-c3ccccc3)cs2)C1
InChIInChI=1S/C15H14N4OS/c16-10-19-7-6-12(8-19)17-14(20)15-18-13(9-21-15)11-4-2-1-3-5-11/h1-5,9,12H,6-8H2,(H,17,20)
InChIKeyIKWTYCKYUFAZEW-UHFFFAOYSA-N
XLogP2.10
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

CID 155755133
CID 155755133
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CID 11034349
3-(4-Phenyl-1,3-thiazol-2-yl)-2-thioxo-4-imidazolidinone
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2-(2-phenyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)acetamide
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2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 4803987
3,3-dimethyl-N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 7152314
N-[[4-(2-thiophen-2-yl-1,3-thiazol-4-yl)phenyl]methyl]acetamide
CID 9344082
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide
CID 3244200
N-(2-(2-phenylthiazol-4-yl)ethyl)cyclopentanecarboxamide
CID 18554625
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]piperidine-1-carboxamide
CID 92131180
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CID 118514488

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide?
The IUPAC name of N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide (CID 122590438) is N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide is N#CN1CCC(NC(=O)c2nc(-c3ccccc3)cs2)C1.
What is the InChIKey of N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide?
The InChIKey is IKWTYCKYUFAZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4OS/c16-10-19-7-6-12(8-19)17-14(20)15-18-13(9-21-15)11-4-2-1-3-5-11/h1-5,9,12H,6-8H2,(H,17,20).
What are the key properties of N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide?
N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 298.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopyrrolidin-3-yl)-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 122590438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).